protein-docking

Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集

Colab Notebooks covering deep learning tools for biomolecular structure prediction and design

Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)

Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information

Mirror of https://codeberg.org/rvhonorato/gdock >> development happens on Codeberg

Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking

PD-1 Targeted Antibody Discovery Using AI Protein Diffusion

VSpipe - A pipeline to carry out virtual screenings

Generate restraints to be used in HADDOCK

OPUS-Fold3: a gradient-based protein all-atom folding and docking framework on TensorFlow

Predicting Antibody and ACE2 Affinity for SARS-CoV-2 BA.2.86 with In Silico Protein Modeling and Docking

ContextShapes Algorithm for rigid-body protein shape matching and docking

Scrapes HDOCK job result pages, extracts the “Summary of the Top 10 Models” tables for any number of complexes, and builds a single-sheet Excel workbook with embedded download links to each job’s full results archive.

Computational structural characterisation of PfMSP3.1 SPAM, including modelling, MD, docking, AlphaFold and experimental NMR-restraint reassessment.

Structural bioinformatics pipeline investigating Huntington's disease mechanisms by modeling and docking mutant HTT-HAP40 protein complexes.

🔬 pyProCT (Python 3 fork) brings the original pyProCT clustering toolkit back to life under modern Python. ⚙️ This version fixes Python 2 legacy issues, updates Cython extensions, adapts to recent NumPy/SciPy APIs, and ensures all clustering algorithms and postprocessing actions work end-to-end.

A set of molecular docking tools and analysis